Information card for entry 7104520

Structure parameters

• Formula: C52 H46 N4 Ni3 O26
• Calculated formula: C52 H42 N4 Ni3 O26
• Title of publication: Product control by halide ions of ionic liquids in the ionothermal syntheses of Ni-(H)BTC metal-organic frameworks.
• Authors of publication: Xu, Ling; Yan, Shihai; Choi, Eun-Young; Lee, Jin Yong; Kwon, Young-Uk
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 3431 - 3433
• a: 10.781 ± 0.003 Å
• b: 13.903 ± 0.004 Å
• c: 18.74 ± 0.005 Å
• α: 90°
• β: 98.17 ± 0.005°
• γ: 90°
• Cell volume: 2780.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No